#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200874.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200874_Fobs loop_ _publ_author_name 'Naumov, Pan\o-sulfobenzimidato)copper(II) at 95K ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m16 _journal_page_last m17 _journal_volume 58 _journal_year 2002 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.140 _cell_angle_gamma 90.000 _cell_length_a 12.5758 _cell_length_b 12.2526 _cell_length_c 11.6563 _exptl_crystal_F_000 778.00 _reflns_d_resolution_high 0.7677 _[local]_cod_data_source_file ci6083Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Copper(II) 2,4'-bipyridine saccharinate in C2 at -178 oC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 -15 0 692.82 691.50 151.01 o 3 -15 0 212.24 262.95 123.01 o 5 -15 0 97.17 161.93 113.74 o 0 -14 0 1216.26 1179.03 222.41 o 2 -14 0 551.23 664.32 141.85 o 4 -14 0 337.58 439.59 121.67 o 6 -14 0 154.48 181.96 110.57 o 1 -13 0 1092.16 1140.97 149.23 o 3 -13 0 242.79 250.01 106.85 o 5 -13 0 179.32 224.01 108.87 o 7 -13 0 47.37 19.40 120.61 o 9 -13 0 27.12 43.75 98.29 o 0 -12 0 2927.76 2918.12 332.39 o 2 -12 0 299.62 310.93 105.43 o 4 -12 0 629.61 491.48 111.21 o 6 -12 0 183.72 143.97 91.79 o 8 -12 0 515.23 361.87 120.52 o 10 -12 0 119.15 72.66 97.55 o 1 -11 0 5940.20 6092.01 413.44 o 3 -11 0 1030.56 998.15 134.95 o 5 -11 0 1592.61 1360.50 147.00 o 7 -11 0 706.53 659.88 115.18 o 9 -11 0 509.88 546.41 123.61 o 11 -11 0 440.32 192.61 163.51 o 0 -10 0 8757.76 7612.26 636.85 o 2 -10 0 1067.46 1114.65 126.39 o 4 -10 0 338.26 150.33 120.87 o 6 -10 0 456.09 225.20 164.71 o 8 -10 0 461.61 235.89 176.01 o 10 -10 0 379.67 301.42 165.61 o 12 -10 0 283.99 79.24 148.31 o 1 -9 0 4371.60 4169.81 179.14 o 3 -9 0 762.69 815.23 78.09 o 5 -9 0 662.67 385.00 148.18 o 7 -9 0 2091.39 1952.23 165.83 o 9 -9 0 291.12 281.67 151.82 o 11 -9 0 571.02 687.27 115.40 o 13 -9 0 16.66 164.65 100.84 o 0 -8 0 1629.53 1850.68 135.90 o 2 -8 0 1616.95 1339.40 377.53 o 4 -8 0 741.69 715.19 70.85 o 6 -8 0 1603.48 1511.74 134.45 o 8 -8 0 2635.52 2712.41 201.92 o 10 -8 0 724.74 544.21 104.53 o 12 -8 0 52.85 -4.05 56.23 o 1 -7 0 1113.43 1336.50 87.78 o 3 -7 0 573.57 481.43 144.04 o 5 -7 0 1582.92 1595.44 130.43 o 7 -7 0 5788.10 5879.79 352.01 o 9 -7 0 484.82 524.66 157.25 o 11 -7 0 153.33 230.07 67.50 o 13 -7 0 82.04 91.27 71.98 o 0 -6 0 1822.58 1996.19 132.39 o 2 -6 0 1634.62 1143.32 381.01 o 4 -6 0 1730.93 1748.68 128.10 o 6 -6 0 4566.21 4766.82 288.72 o 8 -6 0 4144.22 4350.10 280.61 o 10 -6 0 2922.71 2687.89 149.36 o 12 -6 0 572.83 592.18 89.00 o 14 -6 0 207.60 93.03 89.62 o 1 -5 0 4860.18 2768.07 1317.86 o 3 -5 0 1067.19 1129.52 91.04 o 5 -5 0 3593.88 4089.24 245.98 o 7 -5 0 5224.67 5546.31 329.84 o 9 -5 0 2593.07 2752.83 145.90 o 11 -5 0 1212.65 1455.26 113.78 o 13 -5 0 778.44 683.37 103.51 o 15 -5 0 372.24 303.31 122.43 o 0 -4 0 4140.58 3539.72 272.78 o 2 -4 0 2019.93 2097.45 225.22 o 4 -4 0 167.18 188.88 55.81 o 6 -4 0 3962.91 4080.09 249.11 o 8 -4 0 3155.15 3409.66 162.03 o 10 -4 0 558.86 490.91 68.32 o 12 -4 0 572.93 448.43 89.45 o 14 -4 0 682.76 673.38 133.11 o 1 -3 0 2904.65 2610.70 150.32 o 3 -3 0 5032.15 5117.60 284.61 o 5 -3 0 874.87 897.25 86.08 o 7 -3 0 1490.26 1703.62 97.47 o 9 -3 0 2595.31 2572.00 136.19 o 11 -3 0 941.27 1033.17 107.41 o 13 -3 0 1342.72 1282.33 156.31 o 15 -3 0 750.31 802.41 156.15 o 0 -2 0 54596.41 45059.12 2302.38 o 2 -2 0 8951.23 8322.62 439.84 o 4 -2 0 2405.53 2258.84 145.82 o 6 -2 0 927.77 1039.87 69.71 o 8 -2 0 562.86 741.89 70.46 o 10 -2 0 606.97 656.10 85.83 o 12 -2 0 170.52 213.44 76.26 o 14 -2 0 1397.91 1287.29 170.20 o 1 -1 0 21738.52 17801.22 914.76 o 3 -1 0 6269.64 6670.44 440.15 o 5 -1 0 1068.66 979.95 63.08 o 7 -1 0 252.44 244.15 45.88 o 9 -1 0 129.41 59.08 50.79 o 11 -1 0 631.29 765.18 93.98 o 13 -1 0 1084.46 1037.13 152.31 o 15 -1 0 673.84 759.77 155.91 o 2 0 0 14628.88 14244.48 522.01 o 4 0 0 1949.37 2171.48 100.18 o 6 0 0 4986.30 4876.30 233.01 o 8 0 0 11.27 50.84 97.47 o 10 0 0 606.84 712.78 89.55 o 12 0 0 2229.22 2282.29 163.12 o 14 0 0 2701.80 2614.00 240.11 o 16 0 0 523.14 572.80 159.51 o 1 1 0 21604.65 18128.96 658.66 o 3 1 0 5493.85 5899.91 226.74 o 5 1 0 808.84 851.50 67.60 o 7 1 0 181.02 161.53 45.65 o 9 1 0 55.33 57.41 48.29 o 11 1 0 792.49 809.84 97.03 o 13 1 0 954.85 1086.08 157.19 o 15 1 0 611.80 813.35 161.65 o 0 2 0 55512.88 53835.25 3889.35 o 2 2 0 8451.46 6984.15 262.72 o 4 2 0 1962.87 2132.51 98.28 o 6 2 0 942.02 931.91 75.21 o 8 2 0 698.32 642.12 73.00 o 10 2 0 827.59 694.50 84.79 o 12 2 0 187.67 150.97 68.80 o 14 2 0 1326.18 1251.10 240.12 o 1 3 0 2403.43 2350.69 113.77 o 3 3 0 4896.74 4836.42 190.83 o 5 3 0 992.67 880.22 59.45 o 7 3 0 1751.60 1590.65 106.30 o 9 3 0 2654.81 2629.32 159.44 o 11 3 0 1184.80 1076.62 108.97 o 13 3 0 1165.56 1275.75 167.98 o 15 3 0 694.48 779.67 159.57 o 0 4 0 3568.41 3572.62 286.58 o 2 4 0 1844.01 1777.74 82.47 o 4 4 0 78.56 93.75 30.99 o 6 4 0 4403.76 4050.92 175.14 o 8 4 0 3454.40 3228.84 178.49 o 10 4 0 384.47 528.65 83.30 o 12 4 0 431.31 448.92 86.59 o 14 4 0 605.36 708.51 151.66 o 1 5 0 5161.93 5095.02 284.01 o 3 5 0 1225.81 1205.23 67.03 o 5 5 0 3955.43 3879.01 167.58 o 7 5 0 5429.60 4910.25 210.57 o 9 5 0 2684.41 2403.91 152.48 o 11 5 0 1394.74 1398.99 120.75 o 13 5 0 820.71 703.69 138.21 o 15 5 0 311.80 317.60 141.90 o 0 6 0 1879.92 2109.35 199.86 o 2 6 0 1606.08 1620.11 115.61 o 4 6 0 1373.44 1488.99 82.34 o 6 6 0 4686.58 4517.89 194.66 o 8 6 0 4029.88 4079.69 187.39 o 10 6 0 2481.77 2370.81 159.45 o 12 6 0 469.03 464.23 136.92 o 14 6 0 161.46 56.06 115.69 o 1 7 0 1229.91 1337.70 107.96 o 3 7 0 775.65 706.06 66.78 o 5 7 0 1623.13 1571.08 91.90 o 7 7 0 5558.39 5513.78 236.66 o 9 7 0 472.59 471.93 67.36 o 11 7 0 205.52 272.46 83.09 o 13 7 0 132.88 75.16 106.61 o 0 8 0 1830.56 1889.39 192.96 o 2 8 0 1798.27 1891.10 138.62 o 4 8 0 787.21 725.92 71.99 o 6 8 0 1481.44 1386.38 90.76 o 8 8 0 2536.46 2432.24 134.67 o 10 8 0 618.02 669.21 81.19 o 12 8 0 18.57 16.63 92.12 o 1 9 0 4246.09 4396.53 487.95 o 3 9 0 899.06 798.74 94.97 o 5 9 0 487.18 495.02 83.43 o 7 9 0 1880.32 1795.40 112.12 o 9 9 0 265.47 399.04 72.88 o 11 9 0 531.95 470.93 96.97 o 13 9 0 44.77 106.29 122.61 o 0 10 0 9476.98 7909.94 638.72 o 2 10 0 1195.98 1155.73 112.53 o 4 10 0 272.09 352.39 82.77 o 6 10 0 341.46 438.28 100.28 o 8 10 0 374.41 510.02 85.75 o 10 10 0 427.48 499.81 86.04 o 12 10 0 359.35 490.60 148.34 o 1 11 0 6095.19 5716.90 344.05 o 3 11 0 873.50 1134.65 122.58 o 5 11 0 1343.00 1265.84 132.63 o 7 11 0 578.89 652.04 176.13 o 9 11 0 439.71 469.25 168.77 o 11 11 0 454.55 498.47 193.31 o 0 12 0 3430.28 3260.79 330.40 o 2 12 0 266.79 278.16 110.68 o 4 12 0 515.43 462.00 144.81 o 6 12 0 175.78 219.37 137.33 o 8 12 0 385.38 289.38 154.62 o 10 12 0 69.00 38.33 122.60 o 7 13 0 34.24 -37.87 107.29 o 9 13 0 47.65 76.32 163.86 o -5 -15 1 261.02 369.59 134.77 o -3 -15 1 1469.93 1446.26 188.43 o -1 -15 1 420.89 381.85 172.62 o 1 -15 1 159.94 179.14 118.04 o 3 -15 1 217.42 231.73 118.90 o 5 -15 1 3.97 -23.52 91.07 o -6 -14 1 423.27 343.11 118.45 o -4 -14 1 959.50 899.58 155.28 o -2 -14 1 752.56 583.23 167.07 o 0 -14 1 219.51 205.83 111.62 o 2 -14 1 163.21 241.45 118.04 o 4 -14 1 198.72 106.46 145.63 o 6 -14 1 154.08 266.08 128.72 o -9 -13 1 365.13 321.05 123.88 o -7 -13 1 1164.98 1168.23 165.85 o -5 -13 1 1365.98 1391.60 166.97 o -3 -13 1 812.49 785.19 132.43 o -1 -13 1 696.66 638.11 122.54 o 1 -13 1 104.72 161.15 91.51 o 3 -13 1 42.11 -7.72 80.12 o 5 -13 1 68.07 29.02 83.43 o 7 -13 1 4.02 73.39 97.14 o 9 -13 1 301.03 495.08 214.35 o -10 -12 1 234.19 122.38 143.40 o -8 -12 1 665.14 688.46 141.13 o -6 -12 1 889.92 999.45 144.18 o -4 -12 1 1600.27 1633.61 173.78 o -2 -12 1 1164.85 1191.58 147.84 o 0 -12 1 422.50 448.60 107.10 o 2 -12 1 2158.86 1934.72 183.63 o 4 -12 1 530.66 368.82 154.22 o 6 -12 1 302.78 318.31 102.72 o 8 -12 1 549.11 440.06 121.40 o 10 -12 1 426.82 305.74 196.12 o -11 -11 1 485.98 253.59 341.57 o -9 -11 1 831.71 810.06 200.44 o -7 -11 1 1580.25 916.77 489.68 o -5 -11 1 2966.37 2844.88 222.24 o -3 -11 1 3180.31 3448.73 254.53 o -1 -11 1 1682.27 1608.41 155.82 o 1 -11 1 1799.83 1546.38 154.80 o 3 -11 1 2981.85 2833.87 221.76 o 5 -11 1 519.46 554.42 112.48 o 7 -11 1 203.78 232.23 86.57 o 9 -11 1 433.26 488.16 118.34 o 11 -11 1 641.93 618.62 207.69 o -12 -10 1 506.54 63.80 111.91 o -10 -10 1 322.49 119.73 92.88 o -8 -10 1 171.13 143.87 125.17 o -6 -10 1 1701.25 731.97 796.56 o -4 -10 1 4271.78 2662.38 1434.63 o -2 -10 1 3099.63 3211.77 185.98 o 0 -10 1 2601.14 2761.92 163.56 o 2 -10 1 2764.70 2793.86 163.96 o 4 -10 1 710.36 636.94 103.19 o 6 -10 1 740.49 475.31 259.34 o 8 -10 1 1488.31 1559.54 207.57 o 10 -10 1 758.93 532.25 193.43 o 12 -10 1 721.65 876.61 141.19 o -13 -9 1 533.48 586.36 227.09 o -11 -9 1 1941.60 1880.24 153.67 o -9 -9 1 482.92 126.30 219.55 o -7 -9 1 156.54 176.71 122.13 o -5 -9 1 2438.23 1074.93 1259.26 o -3 -9 1 986.47 627.45 343.64 o -1 -9 1 807.41 847.75 83.43 o 1 -9 1 1733.09 1786.87 95.83 o 3 -9 1 2094.33 1983.28 126.91 o 5 -9 1 1499.41 1424.66 107.60 o 7 -9 1 1010.82 1096.47 103.10 o 9 -9 1 57.36 113.67 96.25 o 11 -9 1 486.03 424.84 118.97 o 13 -9 1 50.10 7.25 156.61 o -14 -8 1 227.31 352.81 129.48 o -12 -8 1 824.96 773.94 98.04 o -10 -8 1 1893.10 1974.13 127.63 o -8 -8 1 11.83 84.45 70.05 o -6 -8 1 1510.22 1539.23 132.91 o -4 -8 1 311.65 284.94 110.74 o -2 -8 1 378.79 344.12 47.40 o 0 -8 1 1745.99 1730.80 89.45 o 2 -8 1 954.53 677.95 155.46 o 4 -8 1 4244.78 3981.76 204.57 o 6 -8 1 3232.36 3260.12 221.81 o 8 -8 1 445.96 431.81 94.18 o 10 -8 1 14.07 11.57 71.42 o 12 -8 1 767.62 724.15 99.59 o -13 -7 1 942.79 965.31 119.53 o -11 -7 1 2041.25 2315.37 142.73 o -9 -7 1 43.25 52.00 48.90 o -7 -7 1 996.43 880.51 152.87 o -5 -7 1 203.30 163.50 48.45 o -3 -7 1 264.95 323.60 64.69 o -1 -7 1 858.75 925.55 57.84 o 1 -7 1 1229.62 923.16 256.15 o 3 -7 1 2298.20 2470.45 137.66 o 5 -7 1 4859.34 4484.57 273.18 o 7 -7 1 1021.00 1214.99 125.69 o 9 -7 1 490.35 460.56 98.75 o 11 -7 1 155.90 143.57 66.82 o 13 -7 1 83.31 122.01 88.18 o -14 -6 1 633.98 705.81 115.58 o -12 -6 1 1439.06 1319.71 127.45 o -10 -6 1 3263.57 3116.79 161.48 o -8 -6 1 2386.03 2364.58 124.86 o -6 -6 1 1062.30 954.26 98.76 o -4 -6 1 897.09 498.13 266.57 o -2 -6 1 5992.87 3386.89 2405.95 o 0 -6 1 2632.65 2495.47 110.57 o 2 -6 1 4174.17 4100.47 198.26 o 4 -6 1 5380.84 5068.46 296.89 o 6 -6 1 2184.79 2269.86 165.51 o 8 -6 1 208.43 245.86 82.46 o 10 -6 1 56.85 35.21 56.45 o 12 -6 1 633.05 652.14 105.83 o 14 -6 1 690.85 661.85 120.26 o -15 -5 1 206.52 237.51 124.38 o -13 -5 1 1164.63 1352.46 136.26 o -11 -5 1 2727.07 2966.87 160.37 o -9 -5 1 2782.67 3185.57 158.06 o -7 -5 1 2323.03 2247.32 164.31 o -5 -5 1 3205.35 3175.49 200.05 o -3 -5 1 5711.11 5888.33 326.85 o -1 -5 1 6452.72 3251.78 2059.38 o 1 -5 1 4164.66 2160.85 1041.59 o 3 -5 1 11723.02 12740.55 867.27 o 5 -5 1 4156.23 4496.63 267.90 o 7 -5 1 272.16 276.83 70.03 o 9 -5 1 750.85 835.16 115.23 o 11 -5 1 156.43 201.29 66.62 o 13 -5 1 663.26 802.57 115.28 o 15 -5 1 740.79 647.95 209.67 o -14 -4 1 242.31 251.39 88.87 o -12 -4 1 1359.34 1475.29 131.87 o -10 -4 1 79.54 113.48 55.43 o -8 -4 1 1691.05 1853.39 106.45 o -6 -4 1 3644.80 4168.48 252.46 o -4 -4 1 3774.47 3527.32 211.53 o -2 -4 1 4271.40 2388.03 1511.63 o 0 -4 1 1110.61 1042.93 155.77 o 2 -4 1 6172.63 5699.69 256.91 o 4 -4 1 91.25 160.15 50.55 o 6 -4 1 1046.69 1220.82 105.52 o 8 -4 1 155.81 174.11 65.02 o 10 -4 1 1469.48 1397.62 127.95 o 12 -4 1 127.56 134.57 72.80 o 14 -4 1 564.06 556.05 163.57 o -15 -3 1 29.31 77.23 103.03 o -13 -3 1 297.61 374.29 88.19 o -11 -3 1 3473.53 3802.42 216.69 o -9 -3 1 648.49 701.14 70.77 o -7 -3 1 1739.47 1794.30 98.07 o -5 -3 1 9631.69 9417.52 360.06 o -3 -3 1 1006.56 1009.70 81.51 o -1 -3 1 696.67 653.09 95.60 o 1 -3 1 4938.98 4587.93 207.22 o 3 -3 1 3123.57 2840.53 190.56 o 5 -3 1 1049.18 1308.93 106.91 o 7 -3 1 793.11 960.63 101.60 o 9 -3 1 3352.61 3254.75 160.10 o 11 -3 1 919.81 827.63 86.82 o 13 -3 1 1766.25 1503.00 171.05 o 15 -3 1 766.36 709.86 145.74 o -16 -2 1 259.65 244.63 145.48 o -14 -2 1 191.87 107.07 82.04 o -12 -2 1 476.34 506.30 88.76 o -10 -2 1 522.00 773.05 89.87 o -8 -2 1 469.83 397.10 63.24 o -6 -2 1 10258.10 11316.16 433.55 o -4 -2 1 10986.21 10992.33 412.24 o -2 -2 1 387.17 483.15 51.91 o 0 -2 1 8749.16 9667.74 507.01 o 2 -2 1 2672.10 2490.59 148.25 o 4 -2 1 985.14 1097.26 87.06 o 6 -2 1 2012.28 2137.84 148.29 o 8 -2 1 153.75 214.05 49.12 o 10 -2 1 1523.42 1368.09 100.12 o 12 -2 1 1030.59 1000.08 141.97 o 14 -2 1 1084.16 1117.30 160.38 o -15 -1 1 494.43 556.67 156.69 o -13 -1 1 343.58 339.09 87.79 o -11 -1 1 389.30 463.72 84.73 o -9 -1 1 132.25 163.26 54.73 o -7 -1 1 2651.40 3057.54 164.84 o -5 -1 1 4868.87 4296.39 216.21 o -3 -1 1 49216.57 49090.59 1778.33 o -1 -1 1 2768.88 1405.37 936.90 o 1 -1 1 3198.55 2524.31 114.05 o 3 -1 1 2232.63 2194.71 134.96 o 5 -1 1 3811.47 3993.94 234.42 o 7 -1 1 4756.32 4532.22 195.45 o 9 -1 1 4291.19 4287.65 197.59 o 11 -1 1 3085.13 3053.43 184.01 o 13 -1 1 1798.53 1621.99 186.53 o 15 -1 1 120.13 31.49 107.70 o -16 0 1 271.10 217.60 125.44 o -14 0 1 1225.61 986.99 154.86 o -12 0 1 17.43 94.08 68.91 o -10 0 1 203.93 206.14 64.15 o -8 0 1 240.61 249.53 57.69 o -6 0 1 3956.68 4458.73 217.30 o -4 0 1 29924.16 27035.07 1142.56 o -2 0 1 30777.94 28442.41 1193.26 o 0 0 1 23459.89 19828.52 1016.59 o 2 0 1 614.43 863.84 50.28 o 4 0 1 2295.06 2296.02 103.33 o 6 0 1 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